| General Information | |
|---|---|
| ZINC ID | ZINC000028569474 |
| Molecular Weight (Da) | 498 |
| SMILES | CC(=O)Nc1c(C#N)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C24Cl3N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.413 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 5.974 |
| Activity (Ki) in nM | 724.436 |
| Polar Surface Area (PSA) | 87.78 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | + |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.11 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.21 |
| Xlogp3 | 5.33 |
| Wlogp | 5.87 |
| Mlogp | 3.92 |
| Silicos-it log p | 6.18 |
| Consensus log p | 4.9 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 0.000153 |
| Esol solubility (mol/l) | 0.0000003 |
| Esol class | Poorly sol |
| Ali log s | -6.93 |
| Ali solubility (mg/ml) | 0.0000591 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.98 |
| Silicos-it solubility (mg/ml) | 5.25E-08 |
| Silicos-it solubility (mol/l) | 1.05E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.797 |
| Logd | 3.569 |
| Logp | 5.362 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.49E-05 |
| Ppb | 1.0039 |
| Vdss | 0.321 |
| Fu | 0.006 |
| Cyp1a2-inh | 0.545 |
| Cyp1a2-sub | 0.588 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.068 |
| Cl | 4.422 |
| T12 | 0.076 |
| H-ht | 0.912 |
| Dili | 0.969 |
| Roa | 0.058 |
| Fdamdd | 0.911 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.46 |
| Bcf | 2.597 |
| Igc50 | 4.876 |
| Lc50 | 6.654 |
| Lc50dm | 6.44 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.885 |
| Nr-ahr | 0.961 |
| Nr-aromatase | 0.605 |
| Nr-er | 0.427 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.94 |
| Sr-are | 0.87 |
| Sr-atad5 | 0.154 |
| Sr-hse | 0.747 |
| Sr-mmp | 0.915 |
| Sr-p53 | 0.964 |
| Vol | 459.725 |
| Dense | 1.079 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.373 |
| Synth | 2.624 |
| Fsp3 | 0.083 |
| Mce-18 | 26 |
| Natural product-likeness | -1.238 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |